5-(piperidin-1-yl)thiophene-2-carbaldehyde

• ChemBase编号: 16547
• 分子式: C10H13NOS
• 平均质量: 195.28132
• 单一同位素质量: 195.07178504
• SMILES: c1(sc(cc1)C=O)N1CCCCC1
• Canonical SMILES: O=Cc1ccc(s1)N1CCCCC1
• InChI: InChI=1S/C10H13NOS/c12-8-9-4-5-10(13-9)11-6-2-1-3-7-11/h4-5,8H,1-3,6-7H2
• InChIKey: SFDXRMCPPLZJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(piperidin-1-yl)thiophene-2-carbaldehyde
• 别名: 5-(piperidin-1-yl)thiophene-2-carbaldehyde; 5-piperidinothiophene-2-carbaldehyde; 5-Piperidino-2-thiophenecarbaldehyde; 5-Piperidin-1-yl-2-formylthiophene; 5-(Piperidin-1-yl)thiophene-2-carboxaldehyde 97%; 5-Piperidin-1-yl-thiophene-2-carbaldehyde; 5-piperidin-1-ylthiophene-2-carbaldehyde

登记号

• CAS号: 24372-48-3
• MDL号: MFCD05263177
• PubChem SID: 160979854
• PubChem CID: 2113341

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7230356
• LogD (pH = 7.4): 2.7230356
• Log P: 2.7230356
• 摩尔折射率: 55.2624 cm^3
• 极化性: 20.509117 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73 - 75°C; 91 - 93 °C
• 分配系数: 2.6
• 疏水性(logP): 3.01

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%